Ligand profile

4AX

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00390 — Alanine racemase, biosynthetic

Via homolog UniProt P9WQA9 Formula C₃H₆N₂O₂
Mol. weight 102.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4AX
UniProt (similar protein)
P9WQA9
Target protein
KP13_00390

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 102.09 Da
LogP (Crippen) -1.62
H-bond donors 2
H-bond acceptors 3
TPSA 64.35 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 7
Fraction sp³ C 0.67
Formula C₃H₆N₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 64.3
  • −1 ≤ LogP ≤ 5 -1.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 102.1
  • LogP ≤ 5 -1.62
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 64.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1[C@H](C(=O)NO1)N
InChI 
InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1
InChIKey 
DYDCUQKUCUHJBH-UWTATZPHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Mechanism
Alanine racemase inhibitor
Curation
pdb_similarity_tanimoto
Binding sites
PF00842' 'PF01168

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00390.

PDB 9

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)